71471760 -OEChem-04262411573D 50 53 0 0 0 0 0 0 0999 V2000 -2.4152 3.9778 -0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 0.8918 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.0759 -1.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -1.3988 0.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -0.2433 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 0.8291 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -0.1547 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 0.7698 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -0.1806 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 0.8845 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -0.5242 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 0.3950 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 2.0397 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -1.8811 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -0.0930 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -2.2800 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 1.7641 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -2.8266 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 0.8173 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -3.6295 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 2.6534 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -4.1700 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 2.1786 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -4.5720 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 4.8287 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -1.1970 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 0.7023 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 1.8263 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.7669 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -0.9870 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -0.1630 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 1.5977 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -0.0529 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.1638 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 0.6904 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 1.0011 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 -0.0630 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 2.9874 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 1.8708 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 2.1565 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 2.1753 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -2.5994 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 0.4685 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -3.9696 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -4.9026 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 2.8071 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -5.6187 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 5.8465 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 4.8423 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 4.5696 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 71471760 > 0.8 > 6 25 13 11 16 19 3 15 14 21 18 12 26 7 24 22 1 5 23 9 10 4 8 2 17 20 > 28 1 -0.36 10 0.27 11 0.1 15 0.31 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.87 35 0.4 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.37 8 0.27 9 0.27 > 5.2 > 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 6 12 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 6 2 5 6 7 8 9 rings 6 4 11 12 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0442929000000006 > 93.0486 > 45.732 > 10074138 170 18335419131478189539 10319926 262 18341042009158911706 10411042 1 17833835254007318859 10930396 42 18050820489472290112 1100329 8 18048605017077796411 11049842 53 18190767266333587358 11582403 64 17557953231143142614 11725454 13 17917991650753245510 12107183 9 18190728753620033946 12173636 292 18409450254292809743 12549972 3 17177185620379141313 12553582 1 17689737662428175911 12788726 201 18267281270728967167 12930653 34 18264499382120340277 13004483 165 17907014337015115847 13009979 54 17825676822395163198 13134695 92 16825017444638780919 13140716 1 18119538879755454739 138480 1 17112414412166702823 13955234 65 17689160006949454929 13965767 371 17825386280579064372 14178342 30 18335420227238233350 14844126 61 18190739940997496834 15042514 8 18264214788618090787 15131766 46 15539732447998691963 15230672 131 18264213514015351342 15326921 28 18193251037284060488 15950262 2 15695786271030656411 16988056 13 16605458157800545180 17980427 26 17835786517836781421 20600515 1 17982188991131210599 21033648 29 18340767040388501280 21133410 32 15121502685052840940 21650355 55 18193275432149031959 21796203 349 17034758620517273554 22149856 69 17685808752250768321 23522609 53 17749681749250456580 23559900 14 17545318580152070067 266924 87 18337946784857722239 283562 15 18412256230180377333 3091708 16 8837744142124520351 3117164 225 18264756689622324306 3298306 158 18125163731966534790 350125 39 18048050583733033335 376196 1 18129380389165609102 469060 322 18193584296833348835 508706 21 18342738563536370204 5265222 85 18192739833439123470 57124632 79 17905319633325274865 6371380 46 18195808462928145574 7364860 26 17688878532051748439 7808743 9 18337398235729554412 79837 15 18335712619488963171 81228 2 18125439962967628607 84936 182 17908707224381586161 90316 7 18121790687953742531 9981440 41 18263647277609491377 > 493.68 9.6 5.91 1.1 17 1.49 0.05 -9.34 -3.07 -7.93 -0.38 1.07 -0.11 1.72 > 1076.412 > 268.7 > 2 5 10 $$$$